N,N-diethyl-4-[hydroxy-[(2R)-2-(4-hydroxyphenyl)-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]benzenesulfonamide

C24H28N2O7S — CID 27532142

IUPACN,N-diethyl-4-[hydroxy-[(2R)-2-(4-hydroxyphenyl)-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(O)=C2C(=O)C(=O)N(CCOC)[C@@H]2c2ccc(O)cc2)cc1
InChIInChI=1S/C24H28N2O7S/c1-4-25(5-2)34(31,32)19-12-8-17(9-13-19)22(28)20-21(16-6-10-18(27)11-7-16)26(14-15-33-3)24(30)23(20)29/h6-13,21,27-28H,4-5,14-15H2,1-3H3/t21-/m1/s1
InChIKeyPEUHHPWIPHHSGU-OAQYLSRUSA-N
MW488.56 g/mol
LogP2.49
Rot. Bonds9

About N,N-diethyl-4-[hydroxy-[(2R)-2-(4-hydroxyphenyl)-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]benzenesulfonamide

N,N-diethyl-4-[hydroxy-[(2R)-2-(4-hydroxyphenyl)-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]benzenesulfonamide (PubChem CID 27532142) has the molecular formula C24H28N2O7S and a molecular weight of 488.56 g/mol. Its IUPAC name is N,N-diethyl-4-[hydroxy-[(2R)-2-(4-hydroxyphenyl)-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-[hydroxy-[(2R)-2-(4-hydroxyphenyl)-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]benzenesulfonamide
PubChem CID27532142
Molecular FormulaC24H28N2O7S
Molecular Weight488.56 g/mol
Exact Mass488.16
IUPAC NameN,N-diethyl-4-[hydroxy-[(2R)-2-(4-hydroxyphenyl)-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(O)=C2C(=O)C(=O)N(CCOC)[C@@H]2c2ccc(O)cc2)cc1
InChIInChI=1S/C24H28N2O7S/c1-4-25(5-2)34(31,32)19-12-8-17(9-13-19)22(28)20-21(16-6-10-18(27)11-7-16)26(14-15-33-3)24(30)23(20)29/h6-13,21,27-28H,4-5,14-15H2,1-3H3/t21-/m1/s1
InChIKeyPEUHHPWIPHHSGU-OAQYLSRUSA-N
XLogP2.49
TPSA124.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.56
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-4-[hydroxy-[(2S)-2-(4-hydroxyphenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]benzenesulfonamide
CID 41029982
N,N-diethyl-4-[(E)-[(2R)-2-(4-fluorophenyl)-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]benzenesulfonamide
CID 98349469
N,N-diethyl-4-[(E)-hydroxy-[(2S)-2-(3-hydroxyphenyl)-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]benzenesulfonamide
CID 98367643
N,N-diethyl-4-[hydroxy-[2-(3-hydroxyphenyl)-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]benzenesulfonamide
CID 2923610
4-[hydroxy-[(2S)-1-(2-methoxyethyl)-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide
CID 41039788
(5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 7544565
4-[(E)-[(2R)-2-(4-tert-butylphenyl)-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
CID 98333447
5-(4-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 4712840
4-[(E)-hydroxy-[1-(2-methoxyethyl)-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide
CID 6178425
N,N-diethyl-4-[hydroxy-[(2R)-2-(3-methoxyphenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]benzenesulfonamide
CID 35339958
(5R)-5-(4-hydroxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 7530016
N,N-diethyl-4-[hydroxy-[1-(3-methoxypropyl)-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]benzenesulfonamide
CID 75098414

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[hydroxy-[(2R)-2-(4-hydroxyphenyl)-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]benzenesulfonamide?
The IUPAC name of N,N-diethyl-4-[hydroxy-[(2R)-2-(4-hydroxyphenyl)-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]benzenesulfonamide (CID 27532142) is N,N-diethyl-4-[hydroxy-[(2R)-2-(4-hydroxyphenyl)-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-[hydroxy-[(2R)-2-(4-hydroxyphenyl)-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-[hydroxy-[(2R)-2-(4-hydroxyphenyl)-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(C(O)=C2C(=O)C(=O)N(CCOC)[C@@H]2c2ccc(O)cc2)cc1.
What is the InChIKey of N,N-diethyl-4-[hydroxy-[(2R)-2-(4-hydroxyphenyl)-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]benzenesulfonamide?
The InChIKey is PEUHHPWIPHHSGU-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H28N2O7S/c1-4-25(5-2)34(31,32)19-12-8-17(9-13-19)22(28)20-21(16-6-10-18(27)11-7-16)26(14-15-33-3)24(30)23(20)29/h6-13,21,27-28H,4-5,14-15H2,1-3H3/t21-/m1/s1.
What are the key properties of N,N-diethyl-4-[hydroxy-[(2R)-2-(4-hydroxyphenyl)-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]benzenesulfonamide?
N,N-diethyl-4-[hydroxy-[(2R)-2-(4-hydroxyphenyl)-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]benzenesulfonamide has a molecular weight of 488.56 g/mol, XLogP of 2.49, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[hydroxy-[(2R)-2-(4-hydroxyphenyl)-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]benzenesulfonamide is sourced from PubChem (CID 27532142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).